REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b6c_1_A DATA FIRST_RESID 28 DATA SEQUENCE MAPLTQDRIV VTALGILDAE GLDALSMRRL AQELKTGHAS LYAHVGNRDE DATA SEQUENCE LLDLVFDIVL TEVEVPEPEP GRWAEQVKEM CRSLRRMFLA HRDLARIAID DATA SEQUENCE RVPLGPNGMV GMERTMNLLR SGGLHDELAA YGGDLLSTFV TAEALEQSSR DATA SEQUENCE XXXXXXXXXX XXVFADQLHG YLKSLPATSF PNLVHLAGPI TSLDSDRRFE DATA SEQUENCE LGLEIIIAGL LAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 M HA 0.000 nan 4.480 nan 0.000 0.227 28 M C 0.000 176.294 176.300 -0.010 0.000 1.140 28 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 28 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 29 A N 3.192 126.003 122.820 -0.015 0.000 2.337 29 A HA 0.950 5.285 4.320 0.025 0.000 0.329 29 A C -2.569 175.004 177.584 -0.018 0.000 1.146 29 A CA -1.373 50.656 52.037 -0.014 0.000 0.800 29 A CB 0.408 19.398 19.000 -0.016 0.000 1.220 29 A HN 0.505 nan 8.150 nan 0.000 0.472 30 P HA 0.042 nan 4.420 nan 0.000 0.257 30 P C -0.317 176.960 177.300 -0.038 0.000 1.153 30 P CA -0.051 63.048 63.100 -0.002 0.000 0.762 30 P CB -0.018 31.692 31.700 0.018 0.000 0.743 31 L N 3.866 125.046 121.223 -0.072 0.000 2.615 31 L HA 0.020 4.375 4.340 0.025 0.000 0.284 31 L C 1.012 177.699 176.870 -0.306 0.000 1.237 31 L CA 1.249 55.965 54.840 -0.207 0.000 0.905 31 L CB -0.505 41.386 42.059 -0.280 0.000 1.149 31 L HN 0.575 nan 8.230 nan 0.000 0.499 32 T N 0.432 114.820 114.554 -0.278 0.000 2.932 32 T HA 0.298 4.663 4.350 0.025 0.000 0.289 32 T C 0.576 175.119 174.700 -0.261 0.000 1.039 32 T CA -0.406 61.555 62.100 -0.232 0.000 1.024 32 T CB 1.270 70.093 68.868 -0.075 0.000 1.090 32 T HN 0.654 nan 8.240 nan 0.000 0.496 33 Q N 0.268 120.008 119.800 -0.101 0.000 2.135 33 Q HA -0.209 4.146 4.340 0.025 0.000 0.204 33 Q C 1.177 177.146 176.000 -0.051 0.000 0.981 33 Q CA 2.043 57.827 55.803 -0.033 0.000 0.856 33 Q CB -0.162 28.613 28.738 0.063 0.000 0.902 33 Q HN 0.761 nan 8.270 nan 0.000 0.425 34 D N -0.190 120.183 120.400 -0.045 0.000 2.149 34 D HA -0.124 4.531 4.640 0.025 0.000 0.201 34 D C 1.935 178.206 176.300 -0.050 0.000 0.972 34 D CA 0.775 54.751 54.000 -0.040 0.000 0.835 34 D CB -0.086 40.695 40.800 -0.032 0.000 0.966 34 D HN 0.283 nan 8.370 nan 0.000 0.476 35 R N 0.753 121.214 120.500 -0.065 0.000 2.075 35 R HA -0.058 4.298 4.340 0.025 0.000 0.232 35 R C 2.509 178.768 176.300 -0.068 0.000 1.126 35 R CA 0.639 56.700 56.100 -0.064 0.000 0.963 35 R CB -0.230 30.027 30.300 -0.073 0.000 0.858 35 R HN 0.097 nan 8.270 nan 0.000 0.435 36 I N 0.378 120.893 120.570 -0.092 0.000 2.151 36 I HA -0.319 3.866 4.170 0.025 0.000 0.243 36 I C 2.173 178.261 176.117 -0.049 0.000 1.080 36 I CA 1.400 62.653 61.300 -0.078 0.000 1.339 36 I CB -0.202 37.742 38.000 -0.094 0.000 1.039 36 I HN 0.080 nan 8.210 nan 0.000 0.409 37 V N -0.074 119.813 119.914 -0.045 0.000 2.591 37 V HA -0.156 3.979 4.120 0.025 0.000 0.249 37 V C 2.330 178.404 176.094 -0.032 0.000 1.053 37 V CA 1.027 63.307 62.300 -0.034 0.000 1.068 37 V CB 0.041 31.844 31.823 -0.033 0.000 0.689 37 V HN 0.220 nan 8.190 nan 0.000 0.462 38 V N 0.071 119.964 119.914 -0.034 0.000 2.295 38 V HA -0.266 3.869 4.120 0.025 0.000 0.246 38 V C 2.601 178.684 176.094 -0.018 0.000 1.049 38 V CA 2.686 64.970 62.300 -0.025 0.000 1.024 38 V CB -0.936 30.872 31.823 -0.025 0.000 0.648 38 V HN 0.597 nan 8.190 nan 0.000 0.447 39 T N 0.379 114.919 114.554 -0.023 0.000 2.788 39 T HA -0.168 4.197 4.350 0.025 0.000 0.268 39 T C 2.024 176.717 174.700 -0.012 0.000 1.044 39 T CA 1.601 63.689 62.100 -0.019 0.000 1.139 39 T CB -0.404 68.447 68.868 -0.028 0.000 0.867 39 T HN 0.572 nan 8.240 nan 0.000 0.454 40 A N 1.155 123.966 122.820 -0.015 0.000 1.930 40 A HA 0.029 4.364 4.320 0.025 0.000 0.217 40 A C 2.211 179.794 177.584 -0.001 0.000 1.175 40 A CA 1.106 53.138 52.037 -0.008 0.000 0.627 40 A CB -0.719 18.276 19.000 -0.009 0.000 0.815 40 A HN 0.412 nan 8.150 nan 0.000 0.443 41 L N 0.157 121.376 121.223 -0.006 0.000 2.141 41 L HA 0.008 4.363 4.340 0.025 0.000 0.209 41 L C 2.311 179.200 176.870 0.031 0.000 1.094 41 L CA 2.102 56.943 54.840 0.000 0.000 0.763 41 L CB -0.957 41.087 42.059 -0.024 0.000 0.908 41 L HN 0.289 nan 8.230 nan 0.000 0.437 42 G N -0.252 108.560 108.800 0.022 0.000 2.418 42 G HA2 -0.239 3.736 3.960 0.025 0.000 0.217 42 G HA3 -0.239 3.736 3.960 0.025 0.000 0.217 42 G C 1.612 176.525 174.900 0.022 0.000 1.158 42 G CA 1.160 46.275 45.100 0.025 0.000 0.771 42 G HN 0.466 nan 8.290 nan 0.000 0.545 43 I N 0.211 120.790 120.570 0.015 0.000 2.179 43 I HA -0.115 4.071 4.170 0.025 0.000 0.242 43 I C 2.715 178.844 176.117 0.021 0.000 1.088 43 I CA 0.492 61.800 61.300 0.013 0.000 1.357 43 I CB -0.262 37.743 38.000 0.008 0.000 1.051 43 I HN 0.104 nan 8.210 nan 0.000 0.409 44 L N 0.561 121.800 121.223 0.026 0.000 1.978 44 L HA -0.328 4.027 4.340 0.025 0.000 0.218 44 L C 2.255 179.155 176.870 0.051 0.000 1.075 44 L CA 1.887 56.749 54.840 0.037 0.000 0.767 44 L CB -0.623 41.460 42.059 0.040 0.000 0.890 44 L HN 0.336 nan 8.230 nan 0.000 0.434 45 D N -0.566 119.874 120.400 0.068 0.000 2.144 45 D HA -0.136 4.519 4.640 0.025 0.000 0.199 45 D C 1.991 178.314 176.300 0.039 0.000 0.984 45 D CA 1.454 55.500 54.000 0.077 0.000 0.834 45 D CB 0.094 40.950 40.800 0.093 0.000 0.955 45 D HN 0.415 nan 8.370 nan 0.000 0.465 46 A N -0.241 122.595 122.820 0.027 0.000 2.030 46 A HA 0.039 4.374 4.320 0.025 0.000 0.215 46 A C 1.778 179.369 177.584 0.011 0.000 1.164 46 A CA 0.786 52.832 52.037 0.015 0.000 0.697 46 A CB 0.239 19.245 19.000 0.010 0.000 0.827 46 A HN 0.097 nan 8.150 nan 0.000 0.457 47 E N -2.541 117.668 120.200 0.014 0.000 2.603 47 E HA 0.370 4.735 4.350 0.025 0.000 0.218 47 E C 0.505 177.111 176.600 0.011 0.000 0.878 47 E CA 0.257 56.663 56.400 0.010 0.000 1.348 47 E CB 1.246 30.951 29.700 0.009 0.000 1.318 47 E HN 0.672 nan 8.360 nan 0.000 0.673 48 G N 1.131 109.941 108.800 0.017 0.000 2.661 48 G HA2 -0.234 3.741 3.960 0.025 0.000 0.685 48 G HA3 -0.234 3.741 3.960 0.025 0.000 0.685 48 G C 0.121 175.030 174.900 0.014 0.000 1.298 48 G CA -0.277 44.833 45.100 0.016 0.000 0.855 48 G HN 0.059 nan 8.290 nan 0.000 0.560 49 L N -0.046 121.184 121.223 0.012 0.000 2.042 49 L HA 0.064 4.419 4.340 0.025 0.000 0.210 49 L C 2.213 179.087 176.870 0.007 0.000 1.076 49 L CA 3.045 57.890 54.840 0.009 0.000 0.749 49 L CB -0.642 41.419 42.059 0.002 0.000 0.893 49 L HN 0.636 nan 8.230 nan 0.000 0.432 50 D N -0.814 119.588 120.400 0.004 0.000 2.317 50 D HA 0.057 4.712 4.640 0.025 0.000 0.211 50 D C 1.853 178.157 176.300 0.006 0.000 0.966 50 D CA 1.009 55.010 54.000 0.003 0.000 0.876 50 D CB 0.279 41.079 40.800 -0.001 0.000 0.927 50 D HN 0.462 nan 8.370 nan 0.000 0.519 51 A N 0.239 123.064 122.820 0.008 0.000 2.251 51 A HA 0.058 4.393 4.320 0.025 0.000 0.209 51 A C 0.880 178.471 177.584 0.012 0.000 1.187 51 A CA -0.171 51.871 52.037 0.009 0.000 0.823 51 A CB 0.000 19.005 19.000 0.008 0.000 0.846 51 A HN 0.090 nan 8.150 nan 0.000 0.486 52 L N 2.318 123.548 121.223 0.013 0.000 2.356 52 L HA 0.371 4.726 4.340 0.025 0.000 0.282 52 L C 0.307 177.188 176.870 0.019 0.000 1.132 52 L CA -0.238 54.610 54.840 0.014 0.000 0.923 52 L CB -0.319 41.748 42.059 0.014 0.000 1.278 52 L HN 0.271 nan 8.230 nan 0.000 0.436 53 S N 3.684 119.398 115.700 0.023 0.000 2.607 53 S HA 0.457 4.942 4.470 0.025 0.000 0.303 53 S C 1.119 175.745 174.600 0.042 0.000 1.086 53 S CA -0.900 57.321 58.200 0.035 0.000 0.995 53 S CB 1.459 64.683 63.200 0.039 0.000 1.084 53 S HN 0.430 nan 8.310 nan 0.000 0.507 54 M N 0.979 120.617 119.600 0.063 0.000 2.202 54 M HA -0.027 4.468 4.480 0.025 0.000 0.262 54 M C 2.091 178.441 176.300 0.084 0.000 1.063 54 M CA 1.479 56.826 55.300 0.080 0.000 1.097 54 M CB -1.477 31.202 32.600 0.132 0.000 1.382 54 M HN 0.896 nan 8.290 nan 0.000 0.413 55 R N -0.030 120.544 120.500 0.123 0.000 2.073 55 R HA -0.146 4.209 4.340 0.025 0.000 0.229 55 R C 2.357 178.689 176.300 0.054 0.000 1.120 55 R CA 1.323 57.516 56.100 0.156 0.000 0.967 55 R CB -0.046 30.351 30.300 0.161 0.000 0.862 55 R HN 0.098 nan 8.270 nan 0.000 0.436 56 R N 0.659 121.181 120.500 0.037 0.000 2.075 56 R HA -0.102 4.253 4.340 0.025 0.000 0.232 56 R C 1.978 178.275 176.300 -0.005 0.000 1.126 56 R CA 1.321 57.430 56.100 0.015 0.000 0.963 56 R CB -0.871 29.439 30.300 0.016 0.000 0.858 56 R HN 0.286 nan 8.270 nan 0.000 0.435 57 L N 0.245 121.463 121.223 -0.009 0.000 2.093 57 L HA 0.106 4.461 4.340 0.025 0.000 0.208 57 L C 2.063 178.899 176.870 -0.057 0.000 1.085 57 L CA 2.095 56.919 54.840 -0.026 0.000 0.755 57 L CB -1.011 41.038 42.059 -0.017 0.000 0.904 57 L HN 0.267 nan 8.230 nan 0.000 0.435 58 A N -1.117 121.643 122.820 -0.099 0.000 1.877 58 A HA -0.257 4.078 4.320 0.025 0.000 0.216 58 A C 2.171 179.688 177.584 -0.112 0.000 1.186 58 A CA 1.761 53.689 52.037 -0.182 0.000 0.620 58 A CB -0.612 18.121 19.000 -0.444 0.000 0.822 58 A HN 0.609 nan 8.150 nan 0.000 0.443 59 Q N -1.042 118.716 119.800 -0.069 0.000 1.998 59 Q HA -0.297 4.058 4.340 0.025 0.000 0.209 59 Q C 2.179 178.161 176.000 -0.031 0.000 1.002 59 Q CA 2.069 57.852 55.803 -0.033 0.000 0.858 59 Q CB -0.273 28.460 28.738 -0.009 0.000 0.932 59 Q HN 0.708 nan 8.270 nan 0.000 0.416 60 E N 0.456 120.639 120.200 -0.028 0.000 2.130 60 E HA -0.179 4.186 4.350 0.025 0.000 0.196 60 E C 1.703 178.285 176.600 -0.031 0.000 0.998 60 E CA 1.144 57.529 56.400 -0.024 0.000 0.806 60 E CB -0.096 29.592 29.700 -0.020 0.000 0.738 60 E HN 0.289 nan 8.360 nan 0.000 0.459 61 L N -0.109 121.088 121.223 -0.043 0.000 2.418 61 L HA 0.032 4.387 4.340 0.025 0.000 0.218 61 L C 0.188 177.032 176.870 -0.044 0.000 1.125 61 L CA 0.185 54.996 54.840 -0.047 0.000 0.835 61 L CB -0.012 42.011 42.059 -0.060 0.000 0.953 61 L HN -0.012 nan 8.230 nan 0.000 0.454 62 K N 0.970 121.343 120.400 -0.043 0.000 3.239 62 K HA -0.155 4.180 4.320 0.025 0.000 0.270 62 K C -0.047 176.531 176.600 -0.036 0.000 1.049 62 K CA 0.754 57.021 56.287 -0.034 0.000 0.769 62 K CB -2.276 30.210 32.500 -0.023 0.000 1.305 62 K HN 0.365 nan 8.250 nan 0.000 0.469 63 T N -1.850 112.670 114.554 -0.056 0.000 2.812 63 T HA 0.691 5.056 4.350 0.025 0.000 0.294 63 T C -0.030 174.627 174.700 -0.070 0.000 1.159 63 T CA 0.095 62.166 62.100 -0.048 0.000 1.008 63 T CB 1.871 70.711 68.868 -0.047 0.000 1.289 63 T HN 0.326 nan 8.240 nan 0.000 0.514 64 G N -0.026 108.759 108.800 -0.025 0.000 2.504 64 G HA2 0.341 4.316 3.960 0.025 0.000 0.288 64 G HA3 0.341 4.316 3.960 0.025 0.000 0.288 64 G C 0.700 175.589 174.900 -0.018 0.000 1.182 64 G CA -0.312 44.792 45.100 0.006 0.000 0.894 64 G HN 0.916 nan 8.290 nan 0.000 0.521 65 H N 0.848 119.944 119.070 0.044 0.000 2.521 65 H HA -0.061 4.505 4.556 0.017 0.000 0.286 65 H C 2.514 177.898 175.328 0.092 0.000 1.034 65 H CA 0.923 57.009 56.048 0.063 0.000 1.278 65 H CB 0.254 30.039 29.762 0.040 0.000 1.386 65 H HN 0.496 nan 8.280 nan 0.000 0.567 66 A N 1.194 124.118 122.820 0.174 0.000 1.854 66 A HA -0.154 4.182 4.320 0.025 0.000 0.214 66 A C 2.671 180.355 177.584 0.168 0.000 1.192 66 A CA 1.523 53.644 52.037 0.140 0.000 0.611 66 A CB -0.600 18.451 19.000 0.085 0.000 0.832 66 A HN 0.464 nan 8.150 nan 0.000 0.442 67 S N -0.055 115.728 115.700 0.138 0.000 2.399 67 S HA -0.158 4.327 4.470 0.025 0.000 0.231 67 S C 1.836 176.580 174.600 0.240 0.000 1.022 67 S CA 1.462 59.769 58.200 0.178 0.000 0.983 67 S CB -0.642 62.639 63.200 0.136 0.000 0.803 67 S HN 0.470 nan 8.310 nan 0.000 0.480 68 L N 0.702 122.018 121.223 0.155 0.000 2.005 68 L HA 0.061 4.416 4.340 0.025 0.000 0.207 68 L C 2.253 179.229 176.870 0.175 0.000 1.072 68 L CA 1.762 56.676 54.840 0.123 0.000 0.744 68 L CB -1.423 40.663 42.059 0.044 0.000 0.895 68 L HN 0.364 nan 8.230 nan 0.000 0.433 69 Y N 0.459 120.810 120.300 0.085 0.000 2.181 69 Y HA -0.191 4.363 4.550 0.008 0.000 0.288 69 Y C 2.462 178.395 175.900 0.055 0.000 1.146 69 Y CA 2.021 60.163 58.100 0.070 0.000 1.164 69 Y CB -0.514 37.985 38.460 0.065 0.000 0.982 69 Y HN 0.296 nan 8.280 nan 0.000 0.515 70 A N -0.645 122.319 122.820 0.240 0.000 2.009 70 A HA -0.332 4.003 4.320 0.025 0.000 0.222 70 A C 1.660 179.182 177.584 -0.104 0.000 1.175 70 A CA 2.554 54.630 52.037 0.064 0.000 0.651 70 A CB -1.057 17.944 19.000 0.002 0.000 0.815 70 A HN 0.767 nan 8.150 nan 0.000 0.459 71 H N -3.943 115.106 119.070 -0.035 0.000 2.557 71 H HA 0.315 4.884 4.556 0.022 0.000 0.281 71 H C 1.517 176.794 175.328 -0.084 0.000 0.990 71 H CA 1.152 57.173 56.048 -0.045 0.000 1.278 71 H CB 0.947 30.694 29.762 -0.024 0.000 1.451 71 H HN 0.263 nan 8.280 nan 0.000 0.516 72 V N -0.998 118.901 119.914 -0.024 0.000 3.356 72 V HA 0.422 4.557 4.120 0.025 0.000 0.274 72 V C 0.812 176.794 176.094 -0.187 0.000 1.631 72 V CA 0.807 63.068 62.300 -0.065 0.000 1.025 72 V CB 0.286 32.097 31.823 -0.019 0.000 0.840 72 V HN 0.673 nan 8.190 nan 0.000 0.419 73 G N 2.359 110.907 108.800 -0.421 0.000 2.539 73 G HA2 -0.322 3.653 3.960 0.025 0.000 0.256 73 G HA3 -0.322 3.653 3.960 0.025 0.000 0.256 73 G C -0.127 174.523 174.900 -0.417 0.000 1.233 73 G CA 0.383 45.044 45.100 -0.731 0.000 0.936 73 G HN 1.285 nan 8.290 nan 0.000 0.571 74 N N -0.190 118.407 118.700 -0.171 0.000 2.364 74 N HA 0.451 5.206 4.740 0.025 0.000 0.264 74 N C 1.445 176.963 175.510 0.014 0.000 1.263 74 N CA 0.354 53.425 53.050 0.035 0.000 0.959 74 N CB 0.356 38.901 38.487 0.097 0.000 1.204 74 N HN 0.858 nan 8.380 nan 0.000 0.550 75 R N -0.800 119.726 120.500 0.043 0.000 2.083 75 R HA -0.181 4.174 4.340 0.025 0.000 0.237 75 R C 0.571 176.878 176.300 0.013 0.000 1.137 75 R CA 1.825 57.941 56.100 0.028 0.000 0.951 75 R CB -0.393 29.928 30.300 0.034 0.000 0.851 75 R HN 0.615 nan 8.270 nan 0.000 0.434 76 D N 0.243 120.650 120.400 0.012 0.000 2.133 76 D HA -0.175 4.480 4.640 0.025 0.000 0.195 76 D C 1.737 178.036 176.300 -0.001 0.000 0.997 76 D CA 1.504 55.506 54.000 0.004 0.000 0.840 76 D CB -0.059 40.744 40.800 0.005 0.000 0.947 76 D HN 0.392 nan 8.370 nan 0.000 0.452 77 E N 0.243 120.437 120.200 -0.011 0.000 2.107 77 E HA -0.032 4.333 4.350 0.025 0.000 0.191 77 E C 2.172 178.764 176.600 -0.013 0.000 0.982 77 E CA -0.058 56.329 56.400 -0.021 0.000 0.809 77 E CB -0.052 29.615 29.700 -0.055 0.000 0.756 77 E HN 0.163 nan 8.360 nan 0.000 0.459 78 L N 0.782 121.997 121.223 -0.014 0.000 2.043 78 L HA -0.243 4.112 4.340 0.025 0.000 0.212 78 L C 2.021 178.897 176.870 0.011 0.000 1.075 78 L CA 1.501 56.338 54.840 -0.005 0.000 0.752 78 L CB -0.209 41.850 42.059 0.001 0.000 0.891 78 L HN 0.278 nan 8.230 nan 0.000 0.432 79 L N -0.760 120.472 121.223 0.016 0.000 2.141 79 L HA -0.216 4.139 4.340 0.025 0.000 0.209 79 L C 2.249 179.158 176.870 0.066 0.000 1.094 79 L CA 0.960 55.818 54.840 0.030 0.000 0.763 79 L CB -0.657 41.408 42.059 0.010 0.000 0.908 79 L HN 0.275 nan 8.230 nan 0.000 0.437 80 D N 0.354 120.787 120.400 0.056 0.000 2.117 80 D HA -0.154 4.501 4.640 0.025 0.000 0.197 80 D C 2.404 178.771 176.300 0.112 0.000 0.987 80 D CA 1.194 55.254 54.000 0.100 0.000 0.829 80 D CB -0.119 40.716 40.800 0.059 0.000 0.961 80 D HN 0.268 nan 8.370 nan 0.000 0.460 81 L N 0.362 121.616 121.223 0.053 0.000 2.046 81 L HA -0.134 4.221 4.340 0.025 0.000 0.208 81 L C 2.575 179.454 176.870 0.015 0.000 1.077 81 L CA 0.561 55.414 54.840 0.023 0.000 0.747 81 L CB -0.347 41.714 42.059 0.003 0.000 0.896 81 L HN -0.061 nan 8.230 nan 0.000 0.432 82 V N -0.405 119.527 119.914 0.030 0.000 2.343 82 V HA -0.311 3.824 4.120 0.025 0.000 0.247 82 V C 2.264 178.369 176.094 0.018 0.000 1.051 82 V CA 1.878 64.182 62.300 0.007 0.000 1.036 82 V CB -0.582 31.251 31.823 0.017 0.000 0.654 82 V HN 0.334 nan 8.190 nan 0.000 0.451 83 F N 1.739 121.649 119.950 -0.066 0.000 2.095 83 F HA -0.220 4.322 4.527 0.026 0.000 0.298 83 F C 2.177 177.932 175.800 -0.075 0.000 1.104 83 F CA 2.250 60.212 58.000 -0.063 0.000 1.232 83 F CB -0.644 38.344 39.000 -0.020 0.000 0.987 83 F HN 0.311 nan 8.300 nan 0.000 0.475 84 D N 0.007 120.299 120.400 -0.181 0.000 2.144 84 D HA -0.229 4.426 4.640 0.025 0.000 0.199 84 D C 2.345 178.493 176.300 -0.254 0.000 0.984 84 D CA 1.498 55.329 54.000 -0.282 0.000 0.834 84 D CB -0.381 40.358 40.800 -0.102 0.000 0.955 84 D HN 0.451 nan 8.370 nan 0.000 0.465 85 I N -0.101 120.366 120.570 -0.172 0.000 2.454 85 I HA -0.193 3.992 4.170 0.025 0.000 0.254 85 I C 1.953 177.959 176.117 -0.185 0.000 1.156 85 I CA 0.887 62.099 61.300 -0.147 0.000 1.433 85 I CB 0.103 38.041 38.000 -0.103 0.000 1.082 85 I HN 0.118 nan 8.210 nan 0.000 0.432 86 V N -1.963 117.793 119.914 -0.263 0.000 2.788 86 V HA -0.105 4.030 4.120 0.025 0.000 0.251 86 V C 2.141 178.077 176.094 -0.263 0.000 1.068 86 V CA 0.945 63.078 62.300 -0.277 0.000 1.090 86 V CB -0.867 30.683 31.823 -0.455 0.000 0.710 86 V HN 0.339 nan 8.190 nan 0.000 0.467 87 L N 2.061 123.066 121.223 -0.363 0.000 2.351 87 L HA -0.154 4.201 4.340 0.025 0.000 0.220 87 L C 2.883 179.630 176.870 -0.205 0.000 1.127 87 L CA 1.965 56.603 54.840 -0.338 0.000 0.786 87 L CB -1.130 40.684 42.059 -0.410 0.000 0.914 87 L HN 0.661 nan 8.230 nan 0.000 0.443 88 T N -3.506 110.951 114.554 -0.162 0.000 2.929 88 T HA -0.197 4.168 4.350 0.025 0.000 0.271 88 T C 1.414 176.061 174.700 -0.089 0.000 1.085 88 T CA 1.145 63.180 62.100 -0.108 0.000 1.125 88 T CB -0.296 68.522 68.868 -0.083 0.000 0.874 88 T HN 0.489 nan 8.240 nan 0.000 0.494 89 E N 1.015 121.161 120.200 -0.091 0.000 2.347 89 E HA 0.067 4.432 4.350 0.025 0.000 0.196 89 E C 0.201 176.751 176.600 -0.083 0.000 1.008 89 E CA 0.134 56.493 56.400 -0.068 0.000 0.852 89 E CB -0.102 29.575 29.700 -0.039 0.000 0.783 89 E HN 0.419 nan 8.360 nan 0.000 0.505 90 V N 2.322 122.171 119.914 -0.109 0.000 2.546 90 V HA 0.093 4.228 4.120 0.025 0.000 0.284 90 V C 0.332 176.382 176.094 -0.073 0.000 1.050 90 V CA -0.259 61.980 62.300 -0.101 0.000 0.981 90 V CB 1.407 33.153 31.823 -0.129 0.000 0.990 90 V HN 0.041 nan 8.190 nan 0.000 0.474 91 E N 3.063 123.229 120.200 -0.057 0.000 2.113 91 E HA 0.377 4.742 4.350 0.025 0.000 0.273 91 E C -1.189 175.387 176.600 -0.039 0.000 0.924 91 E CA -0.378 55.995 56.400 -0.044 0.000 0.764 91 E CB 2.002 31.680 29.700 -0.037 0.000 1.104 91 E HN 0.469 nan 8.360 nan 0.000 0.406 92 V N 6.414 126.306 119.914 -0.036 0.000 2.277 92 V HA 0.200 4.335 4.120 0.025 0.000 0.269 92 V C -1.901 174.177 176.094 -0.026 0.000 1.036 92 V CA -1.729 60.551 62.300 -0.033 0.000 0.821 92 V CB 0.711 32.517 31.823 -0.029 0.000 1.052 92 V HN 0.467 nan 8.190 nan 0.000 0.462 93 P HA 0.033 nan 4.420 nan 0.000 0.265 93 P C -0.032 177.263 177.300 -0.008 0.000 1.187 93 P CA 0.030 63.119 63.100 -0.019 0.000 0.766 93 P CB 0.853 32.539 31.700 -0.024 0.000 0.820 94 E N 3.313 123.513 120.200 0.000 0.000 2.415 94 E HA 0.085 4.451 4.350 0.025 0.000 0.263 94 E C -1.938 174.675 176.600 0.022 0.000 0.995 94 E CA -1.362 55.045 56.400 0.012 0.000 0.915 94 E CB -0.372 29.335 29.700 0.011 0.000 0.951 94 E HN 0.317 nan 8.360 nan 0.000 0.449 95 P HA -0.053 nan 4.420 nan 0.000 0.258 95 P C -0.763 176.572 177.300 0.058 0.000 1.187 95 P CA 0.650 63.789 63.100 0.066 0.000 0.767 95 P CB 0.234 31.990 31.700 0.094 0.000 0.770 96 E N 5.618 125.852 120.200 0.057 0.000 2.146 96 E HA 0.272 4.637 4.350 0.025 0.000 0.282 96 E C -2.172 174.472 176.600 0.074 0.000 0.989 96 E CA -2.144 54.288 56.400 0.053 0.000 0.799 96 E CB 0.340 30.062 29.700 0.037 0.000 1.088 96 E HN 0.332 nan 8.360 nan 0.000 0.397 97 P HA 0.071 nan 4.420 nan 0.000 0.271 97 P C 0.631 177.969 177.300 0.063 0.000 1.220 97 P CA 0.509 63.650 63.100 0.067 0.000 0.768 97 P CB 0.906 32.632 31.700 0.044 0.000 0.848 98 G N 3.361 112.208 108.800 0.078 0.000 2.352 98 G HA2 -0.192 3.783 3.960 0.025 0.000 0.204 98 G HA3 -0.192 3.783 3.960 0.025 0.000 0.204 98 G C 0.851 175.808 174.900 0.096 0.000 1.004 98 G CA -0.433 44.709 45.100 0.071 0.000 0.648 98 G HN 0.510 nan 8.290 nan 0.000 0.491 99 R N -1.032 119.539 120.500 0.118 0.000 2.600 99 R HA 0.221 4.576 4.340 0.025 0.000 0.392 99 R C 1.498 177.876 176.300 0.130 0.000 1.032 99 R CA 0.016 56.176 56.100 0.100 0.000 1.139 99 R CB 0.073 30.406 30.300 0.055 0.000 1.400 99 R HN 0.382 nan 8.270 nan 0.000 0.566 100 W N 2.189 123.492 121.300 0.006 0.000 2.289 100 W HA -0.357 4.318 4.660 0.025 0.000 0.331 100 W C 2.049 178.571 176.519 0.005 0.000 1.283 100 W CA 2.934 60.282 57.345 0.005 0.000 1.252 100 W CB -0.306 29.156 29.460 0.003 0.000 1.153 100 W HN 0.152 nan 8.180 nan 0.000 0.467 101 A N -0.292 122.662 122.820 0.223 0.000 1.917 101 A HA -0.297 4.038 4.320 0.025 0.000 0.219 101 A C 1.829 179.316 177.584 -0.162 0.000 1.182 101 A CA 2.364 54.391 52.037 -0.018 0.000 0.633 101 A CB -1.055 18.057 19.000 0.186 0.000 0.819 101 A HN 0.442 nan 8.150 nan 0.000 0.448 102 E N -0.316 119.845 120.200 -0.064 0.000 2.152 102 E HA -0.100 4.265 4.350 0.025 0.000 0.192 102 E C 2.179 178.721 176.600 -0.095 0.000 0.983 102 E CA 1.144 57.509 56.400 -0.059 0.000 0.818 102 E CB -0.201 29.493 29.700 -0.009 0.000 0.758 102 E HN 0.720 nan 8.360 nan 0.000 0.467 103 Q N -0.613 119.106 119.800 -0.135 0.000 2.172 103 Q HA -0.066 4.289 4.340 0.025 0.000 0.200 103 Q C 2.083 177.957 176.000 -0.209 0.000 0.964 103 Q CA 1.186 56.905 55.803 -0.140 0.000 0.855 103 Q CB 0.257 28.921 28.738 -0.123 0.000 0.918 103 Q HN 0.223 nan 8.270 nan 0.000 0.444 104 V N 1.384 121.077 119.914 -0.369 0.000 2.358 104 V HA -0.231 3.905 4.120 0.025 0.000 0.246 104 V C 2.022 177.999 176.094 -0.196 0.000 1.047 104 V CA 1.626 63.696 62.300 -0.385 0.000 1.035 104 V CB -0.380 31.047 31.823 -0.661 0.000 0.658 104 V HN 0.281 nan 8.190 nan 0.000 0.452 105 K N -0.127 120.181 120.400 -0.154 0.000 2.148 105 K HA -0.195 4.140 4.320 0.025 0.000 0.204 105 K C 2.145 178.758 176.600 0.022 0.000 1.050 105 K CA 1.400 57.661 56.287 -0.042 0.000 0.942 105 K CB -0.129 32.355 32.500 -0.027 0.000 0.724 105 K HN 0.521 nan 8.250 nan 0.000 0.446 106 E N 1.067 121.255 120.200 -0.020 0.000 2.051 106 E HA -0.203 4.162 4.350 0.025 0.000 0.192 106 E C 2.054 178.657 176.600 0.005 0.000 0.991 106 E CA 1.341 57.739 56.400 -0.004 0.000 0.799 106 E CB -0.025 29.658 29.700 -0.029 0.000 0.748 106 E HN 0.243 nan 8.360 nan 0.000 0.449 107 M N 0.180 119.768 119.600 -0.021 0.000 2.117 107 M HA -0.193 4.302 4.480 0.025 0.000 0.262 107 M C 2.152 178.475 176.300 0.038 0.000 1.065 107 M CA 1.612 56.904 55.300 -0.013 0.000 1.114 107 M CB -0.199 32.375 32.600 -0.043 0.000 1.361 107 M HN 0.232 nan 8.290 nan 0.000 0.408 108 C N 0.508 119.862 119.300 0.090 0.000 2.446 108 C HA -0.043 4.432 4.460 0.025 0.000 0.277 108 C C 2.673 177.836 174.990 0.290 0.000 1.275 108 C CA 0.845 59.999 59.018 0.227 0.000 1.727 108 C CB -1.292 26.618 27.740 0.283 0.000 2.010 108 C HN 0.595 nan 8.230 nan 0.000 0.486 109 R N 0.528 121.168 120.500 0.233 0.000 2.096 109 R HA -0.135 4.220 4.340 0.025 0.000 0.235 109 R C 2.506 178.800 176.300 -0.009 0.000 1.127 109 R CA 1.612 57.777 56.100 0.109 0.000 0.968 109 R CB -0.448 29.912 30.300 0.100 0.000 0.861 109 R HN 0.512 nan 8.270 nan 0.000 0.440 110 S N 0.746 116.448 115.700 0.003 0.000 2.368 110 S HA -0.099 4.386 4.470 0.025 0.000 0.224 110 S C 1.863 176.421 174.600 -0.070 0.000 1.029 110 S CA 0.840 59.017 58.200 -0.039 0.000 0.988 110 S CB -0.132 63.046 63.200 -0.037 0.000 0.838 110 S HN 0.216 nan 8.310 nan 0.000 0.462 111 L N 2.426 123.622 121.223 -0.045 0.000 2.042 111 L HA 0.013 4.368 4.340 0.025 0.000 0.210 111 L C 2.458 179.267 176.870 -0.102 0.000 1.076 111 L CA 2.024 56.802 54.840 -0.103 0.000 0.749 111 L CB -0.827 41.236 42.059 0.006 0.000 0.893 111 L HN 0.305 nan 8.230 nan 0.000 0.432 112 R N -0.745 119.754 120.500 -0.002 0.000 2.081 112 R HA -0.165 4.190 4.340 0.025 0.000 0.235 112 R C 2.490 178.747 176.300 -0.072 0.000 1.131 112 R CA 1.418 57.490 56.100 -0.046 0.000 0.960 112 R CB -0.246 29.763 30.300 -0.486 0.000 0.856 112 R HN 0.346 nan 8.270 nan 0.000 0.436 113 R N 0.268 120.699 120.500 -0.114 0.000 2.096 113 R HA -0.202 4.153 4.340 0.025 0.000 0.240 113 R C 2.419 178.670 176.300 -0.082 0.000 1.139 113 R CA 2.130 58.171 56.100 -0.099 0.000 0.952 113 R CB -0.404 29.841 30.300 -0.092 0.000 0.854 113 R HN 0.382 nan 8.270 nan 0.000 0.436 114 M N -0.112 119.418 119.600 -0.116 0.000 2.117 114 M HA -0.198 4.297 4.480 0.025 0.000 0.262 114 M C 1.707 178.005 176.300 -0.004 0.000 1.065 114 M CA 1.818 57.060 55.300 -0.097 0.000 1.114 114 M CB -0.255 32.214 32.600 -0.220 0.000 1.361 114 M HN 0.096 nan 8.290 nan 0.000 0.408 115 F N 0.784 120.763 119.950 0.047 0.000 2.095 115 F HA -0.256 4.285 4.527 0.023 0.000 0.298 115 F C 2.192 177.997 175.800 0.009 0.000 1.104 115 F CA 1.077 59.107 58.000 0.049 0.000 1.232 115 F CB -0.336 38.667 39.000 0.006 0.000 0.987 115 F HN 0.153 nan 8.300 nan 0.000 0.475 116 L N -0.591 120.713 121.223 0.135 0.000 2.201 116 L HA -0.141 4.214 4.340 0.025 0.000 0.212 116 L C 2.507 179.361 176.870 -0.026 0.000 1.105 116 L CA 0.819 55.676 54.840 0.028 0.000 0.775 116 L CB -0.818 41.222 42.059 -0.032 0.000 0.913 116 L HN 0.113 nan 8.230 nan 0.000 0.440 117 A N -2.057 120.711 122.820 -0.086 0.000 2.169 117 A HA -0.010 4.325 4.320 0.025 0.000 0.212 117 A C 0.461 177.831 177.584 -0.356 0.000 1.153 117 A CA 0.543 52.428 52.037 -0.255 0.000 0.756 117 A CB -0.206 18.567 19.000 -0.379 0.000 0.813 117 A HN 0.308 nan 8.150 nan 0.000 0.471 118 H N -0.427 118.664 119.070 0.035 0.000 2.744 118 H HA 0.318 4.889 4.556 0.026 0.000 0.339 118 H C -0.588 174.782 175.328 0.070 0.000 1.004 118 H CA -0.565 55.512 56.048 0.048 0.000 1.257 118 H CB 1.052 30.848 29.762 0.056 0.000 1.552 118 H HN 0.368 nan 8.280 nan 0.000 0.522 119 R N 2.284 122.885 120.500 0.169 0.000 2.340 119 R HA 0.086 4.441 4.340 0.025 0.000 0.300 119 R C -0.414 175.941 176.300 0.092 0.000 1.069 119 R CA 0.159 56.317 56.100 0.097 0.000 0.984 119 R CB 0.253 30.587 30.300 0.058 0.000 1.003 119 R HN 0.656 nan 8.270 nan 0.000 0.459 120 D N 2.235 122.672 120.400 0.063 0.000 2.946 120 D HA -0.219 4.436 4.640 0.025 0.000 0.202 120 D C 0.770 177.104 176.300 0.057 0.000 1.068 120 D CA 1.166 55.188 54.000 0.037 0.000 1.011 120 D CB -0.806 40.010 40.800 0.026 0.000 1.105 120 D HN 0.470 nan 8.370 nan 0.000 0.425 121 L N 0.647 121.949 121.223 0.132 0.000 2.005 121 L HA 0.092 4.447 4.340 0.025 0.000 0.207 121 L C 2.496 179.476 176.870 0.183 0.000 1.072 121 L CA 2.703 57.671 54.840 0.215 0.000 0.744 121 L CB -0.810 41.467 42.059 0.363 0.000 0.895 121 L HN 0.138 nan 8.230 nan 0.000 0.433 122 A N -0.599 122.270 122.820 0.082 0.000 1.958 122 A HA -0.284 4.051 4.320 0.025 0.000 0.221 122 A C 2.501 179.969 177.584 -0.193 0.000 1.178 122 A CA 1.990 53.840 52.037 -0.311 0.000 0.642 122 A CB -0.680 17.977 19.000 -0.570 0.000 0.816 122 A HN 0.473 nan 8.150 nan 0.000 0.453 123 R N -0.709 119.724 120.500 -0.112 0.000 2.080 123 R HA -0.111 4.244 4.340 0.025 0.000 0.236 123 R C 2.070 178.307 176.300 -0.105 0.000 1.137 123 R CA 1.854 57.896 56.100 -0.098 0.000 0.943 123 R CB -0.485 29.779 30.300 -0.061 0.000 0.846 123 R HN 0.630 nan 8.270 nan 0.000 0.431 124 I N 0.346 120.866 120.570 -0.084 0.000 2.286 124 I HA -0.249 3.936 4.170 0.025 0.000 0.248 124 I C 2.317 178.267 176.117 -0.279 0.000 1.115 124 I CA 1.249 62.473 61.300 -0.127 0.000 1.392 124 I CB -0.281 37.681 38.000 -0.064 0.000 1.065 124 I HN 0.204 nan 8.210 nan 0.000 0.418 125 A N 0.290 122.903 122.820 -0.345 0.000 2.168 125 A HA -0.063 4.272 4.320 0.025 0.000 0.215 125 A C 2.033 179.425 177.584 -0.320 0.000 1.152 125 A CA 0.816 52.497 52.037 -0.594 0.000 0.716 125 A CB -0.432 18.378 19.000 -0.317 0.000 0.794 125 A HN 0.305 nan 8.150 nan 0.000 0.465 126 I N 0.750 121.193 120.570 -0.212 0.000 3.291 126 I HA -0.052 4.133 4.170 0.025 0.000 0.279 126 I C 0.458 176.507 176.117 -0.112 0.000 1.294 126 I CA 1.015 62.230 61.300 -0.142 0.000 1.428 126 I CB -0.473 37.454 38.000 -0.121 0.000 1.070 126 I HN 0.588 nan 8.210 nan 0.000 0.478 127 D N -0.185 120.136 120.400 -0.131 0.000 2.940 127 D HA 0.164 4.819 4.640 0.025 0.000 0.366 127 D C 0.216 176.458 176.300 -0.098 0.000 1.446 127 D CA -0.254 53.692 54.000 -0.091 0.000 0.780 127 D CB 0.651 41.409 40.800 -0.070 0.000 1.206 127 D HN 0.095 nan 8.370 nan 0.000 0.454 128 R N 0.322 120.744 120.500 -0.131 0.000 2.584 128 R HA 0.336 4.691 4.340 0.025 0.000 0.276 128 R C -0.846 175.414 176.300 -0.067 0.000 1.046 128 R CA -0.896 55.123 56.100 -0.135 0.000 0.906 128 R CB 2.960 33.086 30.300 -0.290 0.000 1.215 128 R HN 0.061 nan 8.270 nan 0.000 0.449 129 V N 1.765 121.688 119.914 0.015 0.000 2.334 129 V HA 0.332 4.467 4.120 0.025 0.000 0.267 129 V C -1.397 174.796 176.094 0.165 0.000 1.040 129 V CA -1.466 60.878 62.300 0.074 0.000 0.866 129 V CB 0.886 32.742 31.823 0.054 0.000 1.019 129 V HN 0.753 nan 8.190 nan 0.000 0.468 130 P HA -0.264 nan 4.420 nan 0.000 0.222 130 P C 0.966 178.358 177.300 0.154 0.000 1.155 130 P CA 1.022 64.331 63.100 0.348 0.000 0.890 130 P CB -0.028 31.814 31.700 0.237 0.000 0.790 131 L N -0.357 120.927 121.223 0.101 0.000 3.595 131 L HA -0.080 4.275 4.340 0.025 0.000 0.425 131 L C 1.037 177.933 176.870 0.044 0.000 1.139 131 L CA 1.425 56.299 54.840 0.057 0.000 0.733 131 L CB -1.385 40.704 42.059 0.050 0.000 1.061 131 L HN 0.422 nan 8.230 nan 0.000 0.766 132 G N 2.566 111.376 108.800 0.015 0.000 2.329 132 G HA2 0.200 4.175 3.960 0.025 0.000 0.308 132 G HA3 0.200 4.175 3.960 0.025 0.000 0.308 132 G C -2.430 172.457 174.900 -0.022 0.000 1.587 132 G CA -0.537 44.562 45.100 -0.000 0.000 0.978 132 G HN 0.366 nan 8.290 nan 0.000 0.685 133 P HA -0.356 nan 4.420 nan 0.000 0.245 133 P C 1.588 178.864 177.300 -0.041 0.000 0.756 133 P CA 2.641 65.723 63.100 -0.030 0.000 1.075 133 P CB -0.122 31.556 31.700 -0.037 0.000 0.774 134 N N -1.242 117.420 118.700 -0.063 0.000 2.270 134 N HA -0.056 4.699 4.740 0.025 0.000 0.181 134 N C 2.025 177.485 175.510 -0.084 0.000 1.016 134 N CA 1.529 54.532 53.050 -0.078 0.000 0.870 134 N CB -1.183 37.240 38.487 -0.106 0.000 0.979 134 N HN 0.338 nan 8.380 nan 0.000 0.431 135 G N 2.976 111.721 108.800 -0.092 0.000 2.491 135 G HA2 -0.306 3.669 3.960 0.025 0.000 0.218 135 G HA3 -0.306 3.669 3.960 0.025 0.000 0.218 135 G C 1.682 176.566 174.900 -0.027 0.000 1.180 135 G CA 1.513 46.569 45.100 -0.073 0.000 0.774 135 G HN 0.441 nan 8.290 nan 0.000 0.562 136 M N -0.329 119.262 119.600 -0.014 0.000 2.200 136 M HA 0.126 4.621 4.480 0.025 0.000 0.265 136 M C 2.346 178.642 176.300 -0.007 0.000 1.066 136 M CA 1.319 56.619 55.300 -0.001 0.000 1.127 136 M CB -0.566 32.036 32.600 0.004 0.000 1.379 136 M HN -0.023 nan 8.290 nan 0.000 0.420 137 V N 1.883 121.786 119.914 -0.018 0.000 2.392 137 V HA -0.178 3.957 4.120 0.025 0.000 0.249 137 V C 2.782 178.864 176.094 -0.020 0.000 1.059 137 V CA 2.266 64.555 62.300 -0.018 0.000 1.051 137 V CB -1.513 30.294 31.823 -0.026 0.000 0.658 137 V HN 0.771 nan 8.190 nan 0.000 0.455 138 G N -1.769 107.013 108.800 -0.030 0.000 2.511 138 G HA2 -0.175 3.800 3.960 0.025 0.000 0.217 138 G HA3 -0.175 3.800 3.960 0.025 0.000 0.217 138 G C 1.560 176.452 174.900 -0.013 0.000 1.133 138 G CA 0.606 45.688 45.100 -0.031 0.000 0.792 138 G HN 0.403 nan 8.290 nan 0.000 0.539 139 M N 0.029 119.627 119.600 -0.003 0.000 2.123 139 M HA 0.043 4.538 4.480 0.025 0.000 0.263 139 M C 2.479 178.787 176.300 0.014 0.000 1.069 139 M CA 1.670 56.977 55.300 0.012 0.000 1.133 139 M CB 0.026 32.639 32.600 0.021 0.000 1.356 139 M HN 0.249 nan 8.290 nan 0.000 0.415 140 E N 0.789 120.996 120.200 0.011 0.000 2.086 140 E HA -0.248 4.117 4.350 0.025 0.000 0.200 140 E C 1.790 178.399 176.600 0.015 0.000 1.012 140 E CA 2.036 58.445 56.400 0.014 0.000 0.812 140 E CB -0.166 29.539 29.700 0.009 0.000 0.743 140 E HN 0.448 nan 8.360 nan 0.000 0.453 141 R N -0.854 119.650 120.500 0.007 0.000 2.148 141 R HA -0.005 4.350 4.340 0.025 0.000 0.223 141 R C 2.369 178.676 176.300 0.011 0.000 1.088 141 R CA 1.511 57.615 56.100 0.007 0.000 0.985 141 R CB -0.233 30.064 30.300 -0.005 0.000 0.880 141 R HN 0.202 nan 8.270 nan 0.000 0.451 142 T N 0.922 115.482 114.554 0.010 0.000 2.770 142 T HA -0.041 4.324 4.350 0.025 0.000 0.263 142 T C 1.813 176.533 174.700 0.034 0.000 1.039 142 T CA 0.870 62.977 62.100 0.011 0.000 1.142 142 T CB 0.016 68.889 68.868 0.009 0.000 0.868 142 T HN 0.027 nan 8.240 nan 0.000 0.435 143 M N 1.811 121.434 119.600 0.038 0.000 2.213 143 M HA -0.043 4.452 4.480 0.025 0.000 0.263 143 M C 2.118 178.458 176.300 0.067 0.000 1.062 143 M CA 0.964 56.295 55.300 0.052 0.000 1.105 143 M CB -1.436 31.189 32.600 0.042 0.000 1.385 143 M HN 0.321 nan 8.290 nan 0.000 0.417 144 N N 0.362 119.096 118.700 0.056 0.000 2.084 144 N HA -0.164 4.591 4.740 0.025 0.000 0.190 144 N C 1.734 177.302 175.510 0.098 0.000 1.030 144 N CA 1.026 54.114 53.050 0.063 0.000 0.849 144 N CB 0.103 38.616 38.487 0.044 0.000 1.012 144 N HN 0.138 nan 8.380 nan 0.000 0.423 145 L N 1.853 123.132 121.223 0.094 0.000 2.017 145 L HA -0.073 4.282 4.340 0.025 0.000 0.208 145 L C 2.225 179.283 176.870 0.313 0.000 1.073 145 L CA 1.248 56.167 54.840 0.132 0.000 0.745 145 L CB -0.722 41.346 42.059 0.015 0.000 0.894 145 L HN 0.202 nan 8.230 nan 0.000 0.432 146 L N -0.941 120.436 121.223 0.256 0.000 1.994 146 L HA -0.214 4.141 4.340 0.025 0.000 0.208 146 L C 2.760 179.819 176.870 0.316 0.000 1.071 146 L CA 1.390 56.462 54.840 0.387 0.000 0.745 146 L CB -0.649 41.534 42.059 0.207 0.000 0.892 146 L HN 0.262 nan 8.230 nan 0.000 0.431 147 R N -0.191 120.407 120.500 0.163 0.000 2.115 147 R HA -0.116 4.239 4.340 0.025 0.000 0.230 147 R C 2.345 178.674 176.300 0.048 0.000 1.111 147 R CA 1.428 57.572 56.100 0.074 0.000 0.976 147 R CB -0.513 29.820 30.300 0.056 0.000 0.870 147 R HN 0.363 nan 8.270 nan 0.000 0.445 148 S N 0.288 116.057 115.700 0.114 0.000 2.584 148 S HA -0.054 4.431 4.470 0.025 0.000 0.240 148 S C 1.501 176.076 174.600 -0.042 0.000 0.975 148 S CA 1.044 59.296 58.200 0.085 0.000 0.949 148 S CB -0.033 63.268 63.200 0.169 0.000 0.761 148 S HN 0.442 nan 8.310 nan 0.000 0.536 149 G N -0.849 107.802 108.800 -0.249 0.000 3.277 149 G HA2 0.464 4.439 3.960 0.025 0.000 0.243 149 G HA3 0.464 4.439 3.960 0.025 0.000 0.243 149 G C 0.914 175.456 174.900 -0.596 0.000 1.107 149 G CA 0.030 44.564 45.100 -0.944 0.000 0.771 149 G HN 1.283 nan 8.290 nan 0.000 0.544 150 G N -0.333 108.298 108.800 -0.282 0.000 2.141 150 G HA2 -0.225 3.750 3.960 0.025 0.000 0.242 150 G HA3 -0.225 3.750 3.960 0.025 0.000 0.242 150 G C 0.125 174.951 174.900 -0.122 0.000 0.982 150 G CA -0.109 44.887 45.100 -0.172 0.000 0.662 150 G HN 0.346 nan 8.290 nan 0.000 0.527 151 L N 3.187 124.328 121.223 -0.136 0.000 2.360 151 L HA 0.362 4.718 4.340 0.025 0.000 0.276 151 L C 1.416 178.245 176.870 -0.069 0.000 1.121 151 L CA -0.852 53.922 54.840 -0.110 0.000 0.845 151 L CB 0.335 42.345 42.059 -0.083 0.000 1.143 151 L HN 0.462 nan 8.230 nan 0.000 0.452 152 H N 1.151 120.217 119.070 -0.007 0.000 2.629 152 H HA 0.115 4.686 4.556 0.025 0.000 0.357 152 H C 0.055 175.398 175.328 0.025 0.000 1.121 152 H CA -0.726 55.324 56.048 0.004 0.000 1.406 152 H CB 0.683 30.444 29.762 -0.003 0.000 1.456 152 H HN 0.588 nan 8.280 nan 0.000 0.579 153 D N 1.568 122.034 120.400 0.110 0.000 2.248 153 D HA -0.257 4.398 4.640 0.025 0.000 0.191 153 D C 1.671 177.985 176.300 0.024 0.000 1.013 153 D CA 2.111 56.146 54.000 0.057 0.000 0.883 153 D CB -0.066 40.779 40.800 0.075 0.000 0.915 153 D HN 0.830 nan 8.370 nan 0.000 0.448 154 E N -0.922 119.306 120.200 0.047 0.000 2.170 154 E HA -0.067 4.298 4.350 0.025 0.000 0.191 154 E C 1.998 178.580 176.600 -0.030 0.000 0.981 154 E CA -0.023 56.408 56.400 0.051 0.000 0.830 154 E CB 0.034 29.816 29.700 0.137 0.000 0.775 154 E HN 0.070 nan 8.360 nan 0.000 0.470 155 L N 0.716 121.750 121.223 -0.315 0.000 2.056 155 L HA -0.021 4.334 4.340 0.025 0.000 0.207 155 L C 2.195 179.023 176.870 -0.070 0.000 1.078 155 L CA 1.954 56.643 54.840 -0.252 0.000 0.749 155 L CB -0.644 41.068 42.059 -0.580 0.000 0.901 155 L HN 0.126 nan 8.230 nan 0.000 0.433 156 A N -0.615 122.152 122.820 -0.088 0.000 1.877 156 A HA -0.147 4.188 4.320 0.025 0.000 0.216 156 A C 2.432 180.041 177.584 0.042 0.000 1.186 156 A CA 1.993 54.037 52.037 0.012 0.000 0.620 156 A CB -1.161 17.850 19.000 0.018 0.000 0.822 156 A HN 0.527 nan 8.150 nan 0.000 0.443 157 A N -1.724 121.126 122.820 0.049 0.000 1.855 157 A HA -0.080 4.256 4.320 0.025 0.000 0.215 157 A C 2.206 179.845 177.584 0.092 0.000 1.191 157 A CA 1.681 53.760 52.037 0.070 0.000 0.613 157 A CB -0.860 18.187 19.000 0.079 0.000 0.829 157 A HN 0.689 nan 8.150 nan 0.000 0.442 158 Y N 0.848 121.152 120.300 0.006 0.000 2.200 158 Y HA 0.007 4.572 4.550 0.025 0.000 0.290 158 Y C 2.481 178.394 175.900 0.021 0.000 1.137 158 Y CA 1.213 59.322 58.100 0.015 0.000 1.163 158 Y CB -0.775 37.691 38.460 0.010 0.000 0.988 158 Y HN 0.240 nan 8.280 nan 0.000 0.518 159 G N -0.491 108.323 108.800 0.024 0.000 2.469 159 G HA2 -0.298 3.677 3.960 0.025 0.000 0.220 159 G HA3 -0.298 3.677 3.960 0.025 0.000 0.220 159 G C 1.910 176.755 174.900 -0.092 0.000 1.136 159 G CA 0.891 45.970 45.100 -0.035 0.000 0.759 159 G HN 0.603 nan 8.290 nan 0.000 0.562 160 G N 0.369 109.138 108.800 -0.051 0.000 2.418 160 G HA2 -0.215 3.760 3.960 0.025 0.000 0.217 160 G HA3 -0.215 3.760 3.960 0.025 0.000 0.217 160 G C 1.540 176.398 174.900 -0.071 0.000 1.158 160 G CA 1.335 46.415 45.100 -0.034 0.000 0.771 160 G HN 0.406 nan 8.290 nan 0.000 0.545 161 D N 0.370 120.682 120.400 -0.148 0.000 2.084 161 D HA -0.099 4.557 4.640 0.025 0.000 0.196 161 D C 2.470 178.628 176.300 -0.236 0.000 0.985 161 D CA 0.738 54.633 54.000 -0.176 0.000 0.826 161 D CB -0.337 40.331 40.800 -0.221 0.000 0.978 161 D HN 0.151 nan 8.370 nan 0.000 0.456 162 L N 0.401 121.347 121.223 -0.461 0.000 2.042 162 L HA -0.141 4.214 4.340 0.025 0.000 0.210 162 L C 2.283 179.110 176.870 -0.072 0.000 1.076 162 L CA 1.303 55.949 54.840 -0.324 0.000 0.749 162 L CB -0.859 40.966 42.059 -0.391 0.000 0.893 162 L HN 0.069 nan 8.230 nan 0.000 0.432 163 L N -0.504 120.686 121.223 -0.055 0.000 2.046 163 L HA -0.160 4.195 4.340 0.025 0.000 0.208 163 L C 2.836 179.808 176.870 0.170 0.000 1.077 163 L CA 2.103 56.976 54.840 0.055 0.000 0.747 163 L CB -1.214 40.851 42.059 0.010 0.000 0.896 163 L HN 0.652 nan 8.230 nan 0.000 0.432 164 S N -3.389 112.375 115.700 0.107 0.000 2.461 164 S HA -0.090 4.395 4.470 0.025 0.000 0.228 164 S C 1.821 176.507 174.600 0.142 0.000 1.005 164 S CA 1.081 59.371 58.200 0.150 0.000 0.942 164 S CB -0.477 62.798 63.200 0.125 0.000 0.776 164 S HN 0.392 nan 8.310 nan 0.000 0.514 165 T N 1.711 116.322 114.554 0.094 0.000 2.896 165 T HA 0.115 4.480 4.350 0.025 0.000 0.263 165 T C 1.194 175.946 174.700 0.086 0.000 1.050 165 T CA 1.137 63.275 62.100 0.063 0.000 1.140 165 T CB -0.466 68.422 68.868 0.033 0.000 0.877 165 T HN 0.532 nan 8.240 nan 0.000 0.457 166 F N 2.149 122.100 119.950 0.001 0.000 2.113 166 F HA -0.078 4.465 4.527 0.026 0.000 0.297 166 F C 2.079 177.922 175.800 0.071 0.000 1.103 166 F CA 0.782 58.786 58.000 0.006 0.000 1.248 166 F CB -0.671 38.307 39.000 -0.036 0.000 0.999 166 F HN -0.092 nan 8.300 nan 0.000 0.475 167 V N 0.164 120.037 119.914 -0.068 0.000 2.343 167 V HA -0.295 3.840 4.120 0.025 0.000 0.247 167 V C 2.344 178.399 176.094 -0.065 0.000 1.051 167 V CA 2.388 64.699 62.300 0.018 0.000 1.036 167 V CB -1.329 30.696 31.823 0.336 0.000 0.654 167 V HN 0.449 nan 8.190 nan 0.000 0.451 168 T N 0.454 114.962 114.554 -0.077 0.000 2.777 168 T HA -0.113 4.252 4.350 0.025 0.000 0.266 168 T C 2.077 176.562 174.700 -0.357 0.000 1.040 168 T CA 1.563 63.438 62.100 -0.373 0.000 1.141 168 T CB -0.395 68.356 68.868 -0.195 0.000 0.868 168 T HN 0.565 nan 8.240 nan 0.000 0.444 169 A N 1.612 124.300 122.820 -0.221 0.000 1.898 169 A HA -0.100 4.235 4.320 0.025 0.000 0.216 169 A C 2.340 179.802 177.584 -0.203 0.000 1.181 169 A CA 1.154 53.084 52.037 -0.179 0.000 0.620 169 A CB -0.359 18.582 19.000 -0.099 0.000 0.819 169 A HN 0.293 nan 8.150 nan 0.000 0.442 170 E N 0.066 120.104 120.200 -0.271 0.000 2.051 170 E HA -0.147 4.218 4.350 0.025 0.000 0.192 170 E C 2.415 178.915 176.600 -0.167 0.000 0.991 170 E CA 1.205 57.481 56.400 -0.206 0.000 0.799 170 E CB -0.624 28.948 29.700 -0.214 0.000 0.748 170 E HN 0.544 nan 8.360 nan 0.000 0.449 171 A N 1.733 124.416 122.820 -0.228 0.000 1.849 171 A HA -0.218 4.117 4.320 0.025 0.000 0.217 171 A C 2.241 179.696 177.584 -0.216 0.000 1.202 171 A CA 1.518 53.411 52.037 -0.240 0.000 0.629 171 A CB -0.935 17.780 19.000 -0.476 0.000 0.834 171 A HN 0.224 nan 8.150 nan 0.000 0.447 172 L N 0.140 121.201 121.223 -0.271 0.000 1.976 172 L HA -0.293 4.062 4.340 0.025 0.000 0.223 172 L C 2.503 179.298 176.870 -0.125 0.000 1.081 172 L CA 2.945 57.671 54.840 -0.189 0.000 0.784 172 L CB -1.316 40.633 42.059 -0.183 0.000 0.896 172 L HN 0.721 nan 8.230 nan 0.000 0.438 173 E N -0.665 119.468 120.200 -0.111 0.000 2.068 173 E HA -0.353 4.012 4.350 0.025 0.000 0.207 173 E C 2.232 178.796 176.600 -0.061 0.000 1.032 173 E CA 2.365 58.721 56.400 -0.073 0.000 0.839 173 E CB -0.574 29.093 29.700 -0.055 0.000 0.758 173 E HN 0.602 nan 8.360 nan 0.000 0.457 174 Q N -0.061 119.700 119.800 -0.064 0.000 2.197 174 Q HA -0.218 4.137 4.340 0.025 0.000 0.207 174 Q C 2.172 178.145 176.000 -0.046 0.000 0.984 174 Q CA 2.281 58.056 55.803 -0.047 0.000 0.869 174 Q CB -0.274 28.431 28.738 -0.054 0.000 0.906 174 Q HN 0.484 nan 8.270 nan 0.000 0.426 175 S N -0.842 114.824 115.700 -0.057 0.000 2.377 175 S HA -0.092 4.393 4.470 0.025 0.000 0.223 175 S C 2.366 176.936 174.600 -0.049 0.000 1.030 175 S CA 1.170 59.341 58.200 -0.047 0.000 0.970 175 S CB -0.921 62.250 63.200 -0.049 0.000 0.830 175 S HN 0.560 nan 8.310 nan 0.000 0.473 176 S N 3.316 118.980 115.700 -0.061 0.000 2.381 176 S HA -0.181 4.304 4.470 0.025 0.000 0.230 176 S C 1.409 175.969 174.600 -0.065 0.000 1.052 176 S CA 1.677 59.836 58.200 -0.069 0.000 1.068 176 S CB -0.964 62.188 63.200 -0.079 0.000 0.918 176 S HN 0.850 nan 8.310 nan 0.000 0.448 191 F N 2.685 122.636 119.950 0.002 0.000 2.091 191 F HA -0.017 4.526 4.527 0.027 0.000 0.299 191 F C 2.433 178.245 175.800 0.021 0.000 1.103 191 F CA 3.130 61.132 58.000 0.004 0.000 1.228 191 F CB -0.345 38.653 39.000 -0.002 0.000 0.984 191 F HN 0.362 nan 8.300 nan 0.000 0.477 192 A N -0.145 122.728 122.820 0.087 0.000 1.940 192 A HA -0.213 4.122 4.320 0.025 0.000 0.219 192 A C 1.955 179.519 177.584 -0.033 0.000 1.176 192 A CA 2.069 54.112 52.037 0.011 0.000 0.631 192 A CB -0.980 18.075 19.000 0.090 0.000 0.814 192 A HN 0.471 nan 8.150 nan 0.000 0.446 193 D N -0.500 119.883 120.400 -0.028 0.000 2.149 193 D HA -0.105 4.550 4.640 0.025 0.000 0.201 193 D C 2.264 178.544 176.300 -0.034 0.000 0.972 193 D CA 1.056 55.034 54.000 -0.036 0.000 0.835 193 D CB -0.280 40.493 40.800 -0.044 0.000 0.966 193 D HN 0.481 nan 8.370 nan 0.000 0.476 194 Q N 0.166 119.910 119.800 -0.094 0.000 2.020 194 Q HA -0.112 4.243 4.340 0.025 0.000 0.202 194 Q C 2.341 178.251 176.000 -0.150 0.000 0.982 194 Q CA 0.602 56.334 55.803 -0.119 0.000 0.838 194 Q CB -0.631 28.000 28.738 -0.179 0.000 0.899 194 Q HN 0.252 nan 8.270 nan 0.000 0.423 195 L N 0.487 121.508 121.223 -0.336 0.000 2.046 195 L HA -0.192 4.163 4.340 0.025 0.000 0.208 195 L C 2.370 179.209 176.870 -0.052 0.000 1.077 195 L CA 2.138 56.812 54.840 -0.276 0.000 0.747 195 L CB -0.905 40.862 42.059 -0.486 0.000 0.896 195 L HN 0.316 nan 8.230 nan 0.000 0.432 196 H N -1.306 117.697 119.070 -0.112 0.000 2.353 196 H HA -0.071 4.500 4.556 0.025 0.000 0.300 196 H C 2.082 177.385 175.328 -0.042 0.000 1.090 196 H CA 1.666 57.677 56.048 -0.061 0.000 1.327 196 H CB -0.274 29.457 29.762 -0.052 0.000 1.383 196 H HN 0.408 nan 8.280 nan 0.000 0.508 197 G N -0.644 108.266 108.800 0.184 0.000 2.446 197 G HA2 -0.363 3.612 3.960 0.025 0.000 0.217 197 G HA3 -0.363 3.612 3.960 0.025 0.000 0.217 197 G C 1.619 176.562 174.900 0.072 0.000 1.168 197 G CA 0.945 46.120 45.100 0.125 0.000 0.771 197 G HN 0.588 nan 8.290 nan 0.000 0.551 198 Y N 0.909 121.169 120.300 -0.067 0.000 2.114 198 Y HA -0.075 4.490 4.550 0.026 0.000 0.284 198 Y C 2.684 178.517 175.900 -0.113 0.000 1.143 198 Y CA 1.463 59.507 58.100 -0.093 0.000 1.135 198 Y CB -0.166 38.220 38.460 -0.124 0.000 0.980 198 Y HN 0.091 nan 8.280 nan 0.000 0.499 199 L N 0.078 121.211 121.223 -0.149 0.000 2.083 199 L HA -0.219 4.136 4.340 0.025 0.000 0.209 199 L C 2.357 179.085 176.870 -0.237 0.000 1.083 199 L CA 1.487 56.175 54.840 -0.255 0.000 0.752 199 L CB -0.477 41.476 42.059 -0.177 0.000 0.899 199 L HN 0.124 nan 8.230 nan 0.000 0.433 200 K N 0.295 120.583 120.400 -0.187 0.000 2.217 200 K HA -0.070 4.265 4.320 0.025 0.000 0.202 200 K C 1.923 178.470 176.600 -0.087 0.000 1.051 200 K CA 1.276 57.486 56.287 -0.129 0.000 0.952 200 K CB -0.109 32.357 32.500 -0.058 0.000 0.736 200 K HN 0.290 nan 8.250 nan 0.000 0.453 201 S N -0.227 115.404 115.700 -0.113 0.000 2.597 201 S HA 0.183 4.668 4.470 0.025 0.000 0.224 201 S C 0.251 174.767 174.600 -0.141 0.000 0.955 201 S CA -0.668 57.477 58.200 -0.092 0.000 0.933 201 S CB -0.218 62.948 63.200 -0.057 0.000 0.788 201 S HN -0.010 nan 8.310 nan 0.000 0.488 202 L N 2.620 123.726 121.223 -0.196 0.000 2.452 202 L HA 0.423 4.778 4.340 0.025 0.000 0.267 202 L C -2.304 174.570 176.870 0.008 0.000 1.188 202 L CA -1.873 52.872 54.840 -0.157 0.000 0.821 202 L CB -0.373 41.556 42.059 -0.215 0.000 1.102 202 L HN 0.021 nan 8.230 nan 0.000 0.470 203 P HA -0.005 nan 4.420 nan 0.000 0.254 203 P C 0.018 177.366 177.300 0.081 0.000 1.186 203 P CA 0.243 63.390 63.100 0.078 0.000 0.868 203 P CB 0.313 32.065 31.700 0.086 0.000 0.856 204 A N 3.696 126.541 122.820 0.041 0.000 2.131 204 A HA -0.167 4.168 4.320 0.025 0.000 0.220 204 A C 1.957 179.542 177.584 0.001 0.000 1.158 204 A CA 2.073 54.131 52.037 0.035 0.000 0.665 204 A CB -1.155 17.859 19.000 0.024 0.000 0.795 204 A HN 0.509 nan 8.150 nan 0.000 0.460 205 T N -3.936 110.604 114.554 -0.024 0.000 3.014 205 T HA 0.018 4.383 4.350 0.025 0.000 0.263 205 T C 1.871 176.494 174.700 -0.128 0.000 1.078 205 T CA 1.464 63.529 62.100 -0.059 0.000 1.135 205 T CB -0.122 68.716 68.868 -0.049 0.000 0.895 205 T HN 0.279 nan 8.240 nan 0.000 0.480 206 S N 0.781 116.366 115.700 -0.192 0.000 2.412 206 S HA 0.328 4.813 4.470 0.025 0.000 0.223 206 S C 0.088 174.243 174.600 -0.741 0.000 1.048 206 S CA 0.031 57.930 58.200 -0.502 0.000 0.954 206 S CB -0.108 62.719 63.200 -0.620 0.000 0.840 206 S HN 0.562 nan 8.310 nan 0.000 0.503 207 F N 2.224 122.153 119.950 -0.035 0.000 2.449 207 F HA 0.392 4.934 4.527 0.026 0.000 0.344 207 F C -1.869 173.915 175.800 -0.027 0.000 1.180 207 F CA -2.255 55.725 58.000 -0.033 0.000 1.209 207 F CB 1.133 40.102 39.000 -0.050 0.000 1.440 207 F HN 0.046 nan 8.300 nan 0.000 0.526 208 P HA -0.156 nan 4.420 nan 0.000 0.214 208 P C 0.989 178.342 177.300 0.089 0.000 1.162 208 P CA 1.507 64.640 63.100 0.054 0.000 0.874 208 P CB 0.451 32.151 31.700 -0.000 0.000 0.784 209 N N 0.280 119.029 118.700 0.081 0.000 2.104 209 N HA -0.078 4.678 4.740 0.025 0.000 0.190 209 N C 2.036 177.612 175.510 0.111 0.000 1.024 209 N CA 1.083 54.191 53.050 0.095 0.000 0.853 209 N CB -0.659 37.871 38.487 0.071 0.000 1.008 209 N HN 0.226 nan 8.380 nan 0.000 0.424 210 L N 0.683 121.973 121.223 0.112 0.000 2.275 210 L HA -0.056 4.299 4.340 0.025 0.000 0.215 210 L C 2.138 179.009 176.870 0.001 0.000 1.119 210 L CA 0.482 55.350 54.840 0.048 0.000 0.790 210 L CB -0.175 41.893 42.059 0.015 0.000 0.919 210 L HN -0.029 nan 8.230 nan 0.000 0.443 211 V N -1.187 118.753 119.914 0.043 0.000 2.446 211 V HA -0.223 3.912 4.120 0.025 0.000 0.244 211 V C 2.427 178.526 176.094 0.008 0.000 1.039 211 V CA 1.325 63.625 62.300 -0.001 0.000 1.045 211 V CB -0.644 31.197 31.823 0.031 0.000 0.681 211 V HN 0.501 nan 8.190 nan 0.000 0.459 212 H N 0.356 119.414 119.070 -0.021 0.000 2.389 212 H HA 0.005 4.576 4.556 0.025 0.000 0.299 212 H C 1.601 176.913 175.328 -0.026 0.000 1.081 212 H CA 1.306 57.344 56.048 -0.017 0.000 1.345 212 H CB 0.174 29.934 29.762 -0.003 0.000 1.393 212 H HN 0.324 nan 8.280 nan 0.000 0.520 213 L N 1.004 122.231 121.223 0.007 0.000 2.783 213 L HA 0.199 4.554 4.340 0.025 0.000 0.236 213 L C 2.353 179.165 176.870 -0.096 0.000 1.225 213 L CA 0.119 54.935 54.840 -0.041 0.000 1.026 213 L CB 0.022 42.112 42.059 0.052 0.000 1.314 213 L HN 0.204 nan 8.230 nan 0.000 0.489 214 A N 0.813 123.529 122.820 -0.173 0.000 1.892 214 A HA -0.155 4.180 4.320 0.025 0.000 0.218 214 A C 2.317 179.694 177.584 -0.346 0.000 1.188 214 A CA 2.115 53.968 52.037 -0.307 0.000 0.631 214 A CB -0.845 17.875 19.000 -0.467 0.000 0.822 214 A HN 0.468 nan 8.150 nan 0.000 0.447 215 G N -0.360 108.299 108.800 -0.235 0.000 2.434 215 G HA2 -0.061 3.914 3.960 0.025 0.000 0.214 215 G HA3 -0.061 3.914 3.960 0.025 0.000 0.214 215 G C -0.216 174.704 174.900 0.034 0.000 1.202 215 G CA 1.134 46.251 45.100 0.027 0.000 0.788 215 G HN 0.472 nan 8.290 nan 0.000 0.539 216 P HA -0.127 nan 4.420 nan 0.000 0.216 216 P C 1.835 179.151 177.300 0.027 0.000 1.154 216 P CA 1.010 64.121 63.100 0.019 0.000 0.865 216 P CB -0.055 31.649 31.700 0.007 0.000 0.789 217 I N -1.033 119.541 120.570 0.007 0.000 2.202 217 I HA -0.219 3.967 4.170 0.025 0.000 0.242 217 I C 2.448 178.584 176.117 0.032 0.000 1.091 217 I CA 2.034 63.344 61.300 0.017 0.000 1.368 217 I CB -1.198 36.800 38.000 -0.004 0.000 1.058 217 I HN 0.108 nan 8.210 nan 0.000 0.410 218 T N -2.350 112.217 114.554 0.023 0.000 2.595 218 T HA -0.143 4.222 4.350 0.025 0.000 0.264 218 T C 1.068 175.820 174.700 0.086 0.000 1.058 218 T CA 1.149 63.281 62.100 0.053 0.000 1.166 218 T CB -0.317 68.604 68.868 0.089 0.000 0.863 218 T HN 0.263 nan 8.240 nan 0.000 0.415 219 S N -0.352 115.403 115.700 0.092 0.000 2.614 219 S HA 0.608 5.093 4.470 0.025 0.000 0.275 219 S C -1.550 173.092 174.600 0.070 0.000 1.161 219 S CA -0.964 57.285 58.200 0.083 0.000 0.969 219 S CB 1.019 64.267 63.200 0.081 0.000 1.059 219 S HN 0.448 nan 8.310 nan 0.000 0.482 220 L N 5.256 126.518 121.223 0.066 0.000 2.372 220 L HA 0.411 4.766 4.340 0.025 0.000 0.273 220 L C -0.305 176.602 176.870 0.062 0.000 0.989 220 L CA -0.879 53.998 54.840 0.062 0.000 0.841 220 L CB 1.396 43.494 42.059 0.066 0.000 1.225 220 L HN 0.805 nan 8.230 nan 0.000 0.414 221 D N 1.707 122.139 120.400 0.054 0.000 2.560 221 D HA -0.160 4.495 4.640 0.025 0.000 0.226 221 D C 0.835 177.172 176.300 0.063 0.000 1.222 221 D CA 0.235 54.264 54.000 0.050 0.000 0.880 221 D CB 0.657 41.483 40.800 0.042 0.000 1.234 221 D HN 0.369 nan 8.370 nan 0.000 0.515 222 S N 0.654 116.384 115.700 0.050 0.000 2.399 222 S HA -0.150 4.335 4.470 0.025 0.000 0.231 222 S C 1.210 175.870 174.600 0.100 0.000 1.022 222 S CA 1.162 59.397 58.200 0.058 0.000 0.983 222 S CB -0.088 63.119 63.200 0.013 0.000 0.803 222 S HN 0.471 nan 8.310 nan 0.000 0.480 223 D N 0.877 121.325 120.400 0.080 0.000 2.097 223 D HA -0.061 4.594 4.640 0.025 0.000 0.197 223 D C 2.151 178.550 176.300 0.164 0.000 0.984 223 D CA 0.866 54.934 54.000 0.113 0.000 0.826 223 D CB -0.245 40.594 40.800 0.065 0.000 0.973 223 D HN 0.119 nan 8.370 nan 0.000 0.460 224 R N 1.281 121.852 120.500 0.118 0.000 2.081 224 R HA 0.019 4.375 4.340 0.025 0.000 0.235 224 R C 2.116 178.494 176.300 0.131 0.000 1.131 224 R CA 1.239 57.404 56.100 0.109 0.000 0.960 224 R CB -0.278 30.068 30.300 0.077 0.000 0.856 224 R HN 0.055 nan 8.270 nan 0.000 0.436 225 R N -1.112 119.475 120.500 0.144 0.000 2.080 225 R HA -0.130 4.225 4.340 0.025 0.000 0.236 225 R C 2.214 178.653 176.300 0.231 0.000 1.137 225 R CA 1.807 58.003 56.100 0.160 0.000 0.943 225 R CB -0.685 29.703 30.300 0.145 0.000 0.846 225 R HN 0.206 nan 8.270 nan 0.000 0.431 226 F N 2.244 122.270 119.950 0.126 0.000 2.065 226 F HA -0.275 4.267 4.527 0.025 0.000 0.298 226 F C 2.309 178.259 175.800 0.250 0.000 1.112 226 F CA 1.736 59.851 58.000 0.193 0.000 1.212 226 F CB -0.062 38.989 39.000 0.084 0.000 0.975 226 F HN -0.022 nan 8.300 nan 0.000 0.476 227 E N 0.420 120.745 120.200 0.208 0.000 2.077 227 E HA -0.191 4.175 4.350 0.025 0.000 0.193 227 E C 2.522 179.117 176.600 -0.009 0.000 0.989 227 E CA 1.277 57.722 56.400 0.076 0.000 0.800 227 E CB -0.798 28.975 29.700 0.122 0.000 0.746 227 E HN 0.459 nan 8.360 nan 0.000 0.452 228 L N 0.364 121.606 121.223 0.032 0.000 1.990 228 L HA -0.175 4.180 4.340 0.025 0.000 0.213 228 L C 2.564 179.389 176.870 -0.074 0.000 1.072 228 L CA 1.610 56.450 54.840 -0.000 0.000 0.755 228 L CB -0.922 41.159 42.059 0.037 0.000 0.889 228 L HN 0.223 nan 8.230 nan 0.000 0.432 229 G N -0.398 108.371 108.800 -0.052 0.000 2.442 229 G HA2 -0.234 3.741 3.960 0.025 0.000 0.219 229 G HA3 -0.234 3.741 3.960 0.025 0.000 0.219 229 G C 1.641 176.117 174.900 -0.706 0.000 1.141 229 G CA 0.583 45.505 45.100 -0.297 0.000 0.763 229 G HN 0.217 nan 8.290 nan 0.000 0.554 230 L N -0.257 120.667 121.223 -0.499 0.000 2.027 230 L HA -0.031 4.324 4.340 0.025 0.000 0.206 230 L C 2.859 179.556 176.870 -0.289 0.000 1.074 230 L CA 1.525 56.090 54.840 -0.458 0.000 0.745 230 L CB -0.258 41.611 42.059 -0.317 0.000 0.898 230 L HN 0.242 nan 8.230 nan 0.000 0.433 231 E N 0.618 120.708 120.200 -0.183 0.000 2.153 231 E HA -0.191 4.174 4.350 0.025 0.000 0.194 231 E C 1.986 178.520 176.600 -0.110 0.000 0.988 231 E CA 1.217 57.552 56.400 -0.108 0.000 0.811 231 E CB -0.154 29.512 29.700 -0.057 0.000 0.746 231 E HN 0.416 nan 8.360 nan 0.000 0.466 232 I N 0.033 120.513 120.570 -0.150 0.000 2.113 232 I HA -0.268 3.917 4.170 0.025 0.000 0.238 232 I C 2.279 178.314 176.117 -0.136 0.000 1.070 232 I CA 1.175 62.400 61.300 -0.125 0.000 1.332 232 I CB -0.311 37.606 38.000 -0.138 0.000 1.044 232 I HN 0.129 nan 8.210 nan 0.000 0.402 233 I N 0.618 121.047 120.570 -0.236 0.000 2.208 233 I HA -0.305 3.880 4.170 0.025 0.000 0.245 233 I C 2.474 178.533 176.117 -0.097 0.000 1.097 233 I CA 1.654 62.835 61.300 -0.199 0.000 1.363 233 I CB -0.296 37.496 38.000 -0.348 0.000 1.051 233 I HN 0.199 nan 8.210 nan 0.000 0.413 234 I N 0.704 121.214 120.570 -0.100 0.000 2.315 234 I HA -0.244 3.941 4.170 0.025 0.000 0.248 234 I C 2.797 178.960 176.117 0.077 0.000 1.117 234 I CA 1.157 62.457 61.300 -0.001 0.000 1.404 234 I CB -0.381 37.589 38.000 -0.049 0.000 1.071 234 I HN 0.176 nan 8.210 nan 0.000 0.419 235 A N 0.816 123.650 122.820 0.024 0.000 1.902 235 A HA -0.123 4.212 4.320 0.025 0.000 0.217 235 A C 2.412 180.020 177.584 0.039 0.000 1.181 235 A CA 1.869 53.928 52.037 0.038 0.000 0.623 235 A CB -1.324 17.681 19.000 0.009 0.000 0.818 235 A HN 0.454 nan 8.150 nan 0.000 0.443 236 G N -0.392 108.421 108.800 0.022 0.000 2.408 236 G HA2 -0.094 3.881 3.960 0.025 0.000 0.217 236 G HA3 -0.094 3.881 3.960 0.025 0.000 0.217 236 G C 1.536 176.467 174.900 0.052 0.000 1.150 236 G CA 0.900 46.016 45.100 0.028 0.000 0.776 236 G HN 0.424 nan 8.290 nan 0.000 0.542 237 L N -0.141 121.129 121.223 0.079 0.000 2.056 237 L HA 0.027 4.382 4.340 0.025 0.000 0.207 237 L C 2.882 179.798 176.870 0.077 0.000 1.078 237 L CA 0.490 55.396 54.840 0.110 0.000 0.749 237 L CB -0.332 41.849 42.059 0.204 0.000 0.901 237 L HN 0.185 nan 8.230 nan 0.000 0.433 238 L N -0.504 120.773 121.223 0.090 0.000 2.046 238 L HA -0.201 4.154 4.340 0.025 0.000 0.208 238 L C 2.886 179.757 176.870 0.001 0.000 1.077 238 L CA 1.198 56.046 54.840 0.015 0.000 0.747 238 L CB -0.670 41.427 42.059 0.063 0.000 0.896 238 L HN 0.250 nan 8.230 nan 0.000 0.432 239 A N 0.229 123.063 122.820 0.023 0.000 1.902 239 A HA -0.149 4.186 4.320 0.025 0.000 0.217 239 A C 2.357 179.956 177.584 0.025 0.000 1.181 239 A CA 1.794 53.842 52.037 0.018 0.000 0.623 239 A CB -1.247 17.765 19.000 0.021 0.000 0.818 239 A HN 0.454 nan 8.150 nan 0.000 0.443 240 G N -0.579 108.246 108.800 0.042 0.000 2.443 240 G HA2 0.251 4.226 3.960 0.025 0.000 0.219 240 G HA3 0.251 4.226 3.960 0.025 0.000 0.219 240 G C 0.919 175.881 174.900 0.102 0.000 1.131 240 G CA 1.009 46.155 45.100 0.076 0.000 0.775 240 G HN 0.851 nan 8.290 nan 0.000 0.547 241 A N 0.000 122.846 122.820 0.044 0.000 2.254 241 A HA 0.000 4.335 4.320 0.025 0.000 0.244 241 A CA 0.000 52.055 52.037 0.031 0.000 0.836 241 A CB 0.000 18.943 19.000 -0.094 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486